Binding information for 1tmn_ligand_2_39.mol2(FDBF01685)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1tmn_ligand_2_39.mol2 | 1tmn | 1 | -5.94 | [C@@H](C(=O)O)(C)[NH2+]C | 7 |
Structure and binding mode of 1tmn_ligand_2_39.mol2(FDBF01685)
Important binding residues for 1tmn_ligand_2_39.mol2(FDBF01685)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1tmn | ASN112 | -0.79 | -4.22 | -5.01 | 3.35 | -1.66 |
| 1tmn | ALA113 | -0.32 | -3.79 | -4.11 | 3.17 | -0.93 |
| 1tmn | PHE114 | -0.63 | -1.05 | -1.68 | 0.93 | -0.75 |
| 1tmn | GLU166 | -0.46 | 22.66 | 22.2 | -29.15 | -6.95 |
| 1tmn | ASP170 | -0.04 | 3.71 | 3.67 | -4.27 | -0.60 |
| 1tmn | HIS231 | -0.03 | -6.71 | -6.74 | 5.04 | -1.70 |
